(5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-2,3-diphenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one

C117H134Br2N10O8 — CID 158154652

About (5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-2,3-diphenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one

(5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-2,3-diphenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one (PubChem CID 158154652) has the molecular formula C117H134Br2N10O8 and a molecular weight of 1968.23 g/mol. Its IUPAC name is (5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-2,3-diphenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

• Compound Name: (5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-2,3-diphenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one
• PubChem CID: 158154652
• Molecular Formula: C117H134Br2N10O8
• Molecular Weight: 1968.23 g/mol
• Exact Mass: 1964.88
• IUPAC Name: (5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-2,3-diphenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one
• SMILES: CC1(C)C(=O)/C(=C\O)C[C@]2(C)c3nn(-c4ccccc4)c(-c4ccccc4)c3CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)c3nn(-c4ccccc4)c(-c4ccccc4)c3CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)c3nn(-c4ccccc4)c(Br)c3CC[C@@H]12.CC1(C)[C@@H]2CCc3c(nn(-c4ccccc4)c3Br)[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCc3cn(-c4ccccc4)nc3[C@@]2(C)CCC12OCCO2
• InChI: InChI=1S/C27H28N2O2.C26H28N2O.C22H27BrN2O2.C22H28N2O2.C20H23BrN2O/c1-26(2)22-15-14-21-23(18-10-6-4-7-11-18)29(20-12-8-5-9-13-20)28-24(21)27(22,3)16-19(17-30)25(26)31;1-25(2)21-15-14-20-23(18-10-6-4-7-11-18)28(19-12-8-5-9-13-19)27-24(20)26(21,3)17-16-22(25)29;1-20(2)17-10-9-16-18(21(17,3)11-12-22(20)26-13-14-27-22)24-25(19(16)23)15-7-5-4-6-8-15;1-20(2)18-10-9-16-15-24(17-7-5-4-6-8-17)23-19(16)21(18,3)11-12-22(20)25-13-14-26-22;1-19(2)15-10-9-14-17(20(15,3)12-11-16(19)24)22-23(18(14)21)13-7-5-4-6-8-13/h4-13,17,22,30H,14-16H2,1-3H3;4-13,21H,14-17H2,1-3H3;4-8,17H,9-14H2,1-3H3;4-8,15,18H,9-14H2,1-3H3;4-8,15H,9-12H2,1-3H3/b19-17-;;;;/t22-,27-;21-,26-;17-,21-;18-,21-;15-,20-/m00000/s1
• InChIKey: FVNMGYGBMMBXSW-HUAUDMIMSA-N
• XLogP: 25.67
• TPSA: 197.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1968.23
LogP ≤ 5	25.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-2,3-diphenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one?

The IUPAC name of (5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-2,3-diphenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one (CID 158154652) is (5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-2,3-diphenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one.

What is the SMILES notation for (5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-2,3-diphenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one?

The canonical SMILES for (5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-2,3-diphenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one is CC1(C)C(=O)/C(=C\O)C[C@]2(C)c3nn(-c4ccccc4)c(-c4ccccc4)c3CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)c3nn(-c4ccccc4)c(-c4ccccc4)c3CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)c3nn(-c4ccccc4)c(Br)c3CC[C@@H]12.CC1(C)[C@@H]2CCc3c(nn(-c4ccccc4)c3Br)[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCc3cn(-c4ccccc4)nc3[C@@]2(C)CCC12OCCO2.

What is the InChIKey of (5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-2,3-diphenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one?

The InChIKey is FVNMGYGBMMBXSW-HUAUDMIMSA-N. The full InChI is InChI=1S/C27H28N2O2.C26H28N2O.C22H27BrN2O2.C22H28N2O2.C20H23BrN2O/c1-26(2)22-15-14-21-23(18-10-6-4-7-11-18)29(20-12-8-5-9-13-20)28-24(21)27(22,3)16-19(17-30)25(26)31;1-25(2)21-15-14-20-23(18-10-6-4-7-11-18)28(19-12-8-5-9-13-19)27-24(20)26(21,3)17-16-22(25)29;1-20(2)17-10-9-16-18(21(17,3)11-12-22(20)26-13-14-27-22)24-25(19(16)23)15-7-5-4-6-8-15;1-20(2)18-10-9-16-15-24(17-7-5-4-6-8-17)23-19(16)21(18,3)11-12-22(20)25-13-14-26-22;1-19(2)15-10-9-14-17(20(15,3)12-11-16(19)24)22-23(18(14)21)13-7-5-4-6-8-13/h4-13,17,22,30H,14-16H2,1-3H3;4-13,21H,14-17H2,1-3H3;4-8,17H,9-14H2,1-3H3;4-8,15,18H,9-14H2,1-3H3;4-8,15H,9-12H2,1-3H3/b19-17-;;;;/t22-,27-;21-,26-;17-,21-;18-,21-;15-,20-/m00000/s1.

What are the key properties of (5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-2,3-diphenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one?

(5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-2,3-diphenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 1968.23 g/mol, XLogP of 25.67, 7 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-2,3-diphenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 158154652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).